4-(phenylcarbamoyl)benzoic acid

• ChemBase ID: 243860
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: C(=O)(Nc1ccccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C14H11NO3/c16-13(15-12-4-2-1-3-5-12)10-6-8-11(9-7-10)14(17)18/h1-9H,(H,15,16)(H,17,18)
• InChIKey: LNCHBBZGCITQPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylcarbamoyl)benzoic acid
• IUPAC Traditional name: 4-(phenylcarbamoyl)benzoic acid
• Synonyms: 4-(phenylcarbamoyl)benzoic acid

Database IDs

• MDL Number: MFCD04329722
• PubChem SID: 164299770
• PubChem CID: 10105734

CALCULATED PROPERTIES

• Acid pKa: 3.6937842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9179017
• LogD (pH = 7.4): -0.585259
• Log P: 2.7227135
• Molar Refractivity: 68.8477 cm^3
• Polarizability: 25.262604 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 2.735

Product Information

• Purity: 95%